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Isolib tool first version #521

Merged
merged 16 commits into from
Apr 23, 2024
Merged

Isolib tool first version #521

merged 16 commits into from
Apr 23, 2024

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hechth
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@hechth hechth commented Apr 22, 2024

This PR adds a new tool to calculate isotopic pattern and adduct libraries given a list of compounds.
It is based on enviPat and the RforMassSpectrometry toolbox.

Required columns for the compound table are only formula and name. rt is used if present and added to the spectra to integrate with retention time filtering with matchms.

Future work

  • isolib: add additional adducts
  • isolib: allow merging spectra for multiple adducts?

Closes #427

tools/isolib/isolib.xml Outdated Show resolved Hide resolved
@hechth hechth merged commit 019a108 into RECETOX:master Apr 23, 2024
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Implement tool to generate an isotopic pattern library
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